[(2S)-3-tetradecanoyloxy-2-tridecanoyloxypropyl] 19-methylicosanoate

C51H98O6 — CID 131807728

IUPAC[(2S)-3-tetradecanoyloxy-2-tridecanoyloxypropyl] 19-methylicosanoate
SMILESCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC
InChIInChI=1S/C51H98O6/c1-5-7-9-11-13-15-22-27-30-34-38-42-49(52)55-45-48(57-51(54)44-40-36-32-26-16-14-12-10-8-6-2)46-56-50(53)43-39-35-31-28-24-21-19-17-18-20-23-25-29-33-37-41-47(3)4/h47-48H,5-46H2,1-4H3/t48-/m0/s1
InChIKeyQYHKKDYTLLYYAK-DYVQZXGMSA-N
MW807.34 g/mol
LogP16.28
Rot. Bonds46

About [(2S)-3-tetradecanoyloxy-2-tridecanoyloxypropyl] 19-methylicosanoate

[(2S)-3-tetradecanoyloxy-2-tridecanoyloxypropyl] 19-methylicosanoate (PubChem CID 131807728) has the molecular formula C51H98O6 and a molecular weight of 807.34 g/mol. Its IUPAC name is [(2S)-3-tetradecanoyloxy-2-tridecanoyloxypropyl] 19-methylicosanoate.

Molecular Properties

Compound Name[(2S)-3-tetradecanoyloxy-2-tridecanoyloxypropyl] 19-methylicosanoate
PubChem CID131807728
Molecular FormulaC51H98O6
Molecular Weight807.34 g/mol
Exact Mass806.74
IUPAC Name[(2S)-3-tetradecanoyloxy-2-tridecanoyloxypropyl] 19-methylicosanoate
SMILESCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC
InChIInChI=1S/C51H98O6/c1-5-7-9-11-13-15-22-27-30-34-38-42-49(52)55-45-48(57-51(54)44-40-36-32-26-16-14-12-10-8-6-2)46-56-50(53)43-39-35-31-28-24-21-19-17-18-20-23-25-29-33-37-41-47(3)4/h47-48H,5-46H2,1-4H3/t48-/m0/s1
InChIKeyQYHKKDYTLLYYAK-DYVQZXGMSA-N
XLogP16.28
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds46
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.34
LogP ≤ 516.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2,3-bis(13-methyltetradecanoyloxy)propyl] icosanoate
CID 131771573
[(2R)-2-(12-methyltridecanoyloxy)-3-(10-methylundecanoyloxy)propyl] tetradecanoate
CID 131803429
[(2S)-2-(18-methylnonadecanoyloxy)-3-(17-methyloctadecanoyloxy)propyl] docosanoate
CID 131775683
[(2R)-2-(15-methylhexadecanoyloxy)-3-octanoyloxypropyl] 17-methyloctadecanoate
CID 131818338
[(2S)-3-dodecanoyloxy-2-(16-methylheptadecanoyloxy)propyl] 20-methylhenicosanoate
CID 131804079
[(2S)-3-(12-methyltridecanoyloxy)-2-tridecanoyloxypropyl] octadecanoate
CID 131816202
[(2R)-1-decanoyloxy-3-(14-methylpentadecanoyloxy)propan-2-yl] icosanoate
CID 131812815
[(2R)-3-(14-methylpentadecanoyloxy)-2-(13-methyltetradecanoyloxy)propyl] heptadecanoate
CID 131812237
[(2R)-2-(11-methyldodecanoyloxy)-3-octadecanoyloxypropyl] nonadecanoate
CID 131817927
[(2R)-2-dodecanoyloxy-3-(13-methyltetradecanoyloxy)propyl] icosanoate
CID 131809359
[(2S)-2-(18-methylnonadecanoyloxy)-3-(13-methyltetradecanoyloxy)propyl] henicosanoate
CID 131774277
[(2R)-1-(16-methylheptadecanoyloxy)-3-pentadecanoyloxypropan-2-yl] 18-methylnonadecanoate
CID 131817136

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-tetradecanoyloxy-2-tridecanoyloxypropyl] 19-methylicosanoate?
The IUPAC name of [(2S)-3-tetradecanoyloxy-2-tridecanoyloxypropyl] 19-methylicosanoate (CID 131807728) is [(2S)-3-tetradecanoyloxy-2-tridecanoyloxypropyl] 19-methylicosanoate.
What is the SMILES notation for [(2S)-3-tetradecanoyloxy-2-tridecanoyloxypropyl] 19-methylicosanoate?
The canonical SMILES for [(2S)-3-tetradecanoyloxy-2-tridecanoyloxypropyl] 19-methylicosanoate is CCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC.
What is the InChIKey of [(2S)-3-tetradecanoyloxy-2-tridecanoyloxypropyl] 19-methylicosanoate?
The InChIKey is QYHKKDYTLLYYAK-DYVQZXGMSA-N. The full InChI is InChI=1S/C51H98O6/c1-5-7-9-11-13-15-22-27-30-34-38-42-49(52)55-45-48(57-51(54)44-40-36-32-26-16-14-12-10-8-6-2)46-56-50(53)43-39-35-31-28-24-21-19-17-18-20-23-25-29-33-37-41-47(3)4/h47-48H,5-46H2,1-4H3/t48-/m0/s1.
What are the key properties of [(2S)-3-tetradecanoyloxy-2-tridecanoyloxypropyl] 19-methylicosanoate?
[(2S)-3-tetradecanoyloxy-2-tridecanoyloxypropyl] 19-methylicosanoate has a molecular weight of 807.34 g/mol, XLogP of 16.28, 46 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-tetradecanoyloxy-2-tridecanoyloxypropyl] 19-methylicosanoate is sourced from PubChem (CID 131807728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).